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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Pr(NO3)3 by Materials Project

Pr(NO3)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to twelve O2- atoms to form corner-sharing PrO12 cuboctahedra. There are a spread of Pr–O bond distances ranging from 2.63–2.69 Å. In the second Pr3+ site, Pr3+ is bonded to twelve O2- atoms to form distorted corner-sharing PrO12 cuboctahedra. There are a spread of Pr–O bond distances ranging from 2.62–2.81 Å. In the third Pr3+ site, Pr3+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.56–2.77 Å. There are six inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.25 Å) and one longer (1.30 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.31 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.25 Å) and one longer (1.30 Å) N–O bond length. In the fourth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.25 Å) and one longer (1.30 Å) N–O bond length. In the fifth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.28 Å. In the sixth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.30 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Pr3+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Pr3+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Pr3+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pr3+ and one N5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pr3+ and one N5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrS3(NO3)3 by Materials Project

(Pr(SO3)3)2(N2)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional and consists of six ammonia molecules and one Pr(SO3)3 framework. In the Pr(SO3)3 framework, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.48 Å) and three longer (2.62 Å) Pr–O bond lengths. S+0.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Pr3+ and one S+0.67+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one S+0.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Pr(NO3)5 by Materials Project

Li2Pr(NO3)5 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Li1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.12–2.71 Å. There are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to twelve O2- atoms to form corner-sharing PrO12 cuboctahedra. There are a spread of Pr–O bond distances ranging from 2.64–2.68 Å. In the second Pr3+ site, Pr3+ is bonded to twelve O2- atoms to form corner-sharing PrO12 cuboctahedra. There are a spread of Pr–O bond distances ranging from 2.61–2.76 Å. There are four inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.25 Å) and one longer (1.30 Å) N–O bond length. In the fourth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.27 Å) N–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Pr3+, and one N5+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Li1+, one Pr3+, and one N5+ atom. In the third O2- site, O2- is bonded in a T-shaped geometry to two equivalent Li1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Pr3+, and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Li1+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two equivalent Li1+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Pr3+, and one N5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Pr3+ and one N5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N5+ atom.

36 MATERIALS SCIENCE↗